• Formula : NaTaO3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.5883
    b = 5.6584
    c = 7.9309
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 160
  • Band gap = 2.4049 eV
    Direct Gap = 2.405 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Nanocrystalline Na Nb O3 and Na Ta O3: Rietveld studies, Raman spectroscopy and dielectric properties,
    Solid State Sciences 11, 562 (2009)

Band structure with spin-orbit coupling